Molecule

ID:87630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO
Molecular Mass
236.06474
Exact Mass
234.96327582
Charge
0
InChI
InChI=1S/C10H6BrNO/c11-9-4-3-7(6-13)10-8(9)2-1-5-12-10/h1-6H
InChIKey
NPLPBRIDHFAGPQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c2c1nccc2)Br
Isomeric Smiles
n1cccc2c(ccc(c12)C=O)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6117105
LogD (pH = 7.4)
2.61215
Log P
2.6121554
Molar Refractivity
54.1861
Polarizability
21.550926
Polar Surface Area
29.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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